6324614 -OEChem-04232405573D 86 92 0 1 0 0 0 0 0999 V2000 -2.6517 0.5581 3.2754 I 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 -0.0722 1.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 1.2032 -0.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5874 -0.1471 0.7472 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 -3.1706 -1.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2699 -3.6891 -0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 1.4231 -2.0686 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 2.7731 -3.7696 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5573 -1.1169 -0.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1055 -1.2847 2.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -1.1778 0.1662 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1333 -0.7154 -1.3206 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5055 0.0015 -1.3571 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5926 -0.7599 -0.5587 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8950 -2.3853 0.4475 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4027 -1.4699 0.4323 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2290 -2.2299 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 0.6687 0.7308 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3527 -2.2179 -0.6855 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0760 0.1610 -1.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -2.6493 1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0441 -1.2613 -1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9521 -0.5851 -1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -2.2097 1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 -0.0722 -2.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5747 1.7956 1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 -3.0635 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 -3.0914 1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1721 -1.2163 -2.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 0.9317 -2.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9202 0.0967 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 2.7579 1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 -3.9229 2.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4565 3.8611 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 2.5446 2.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 4.7511 0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 3.4346 2.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9448 2.3528 -2.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 4.5378 1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9712 2.7729 -1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 1.6960 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2852 0.7739 -0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5229 1.6210 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5596 -0.2232 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7972 0.6239 1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8156 -0.2983 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1993 -2.3102 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 -1.5951 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7825 0.2688 -2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4379 -3.3077 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0803 -0.4895 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 -2.7563 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1168 -2.7360 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4645 1.0773 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.7622 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9740 -3.4301 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3405 -3.0184 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 -1.8177 -2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 -0.8802 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4172 -1.9620 2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 1.3898 2.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5070 2.3449 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 -3.5863 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1150 -2.3072 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -0.8741 -3.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1633 -0.9736 -2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 0.4380 -3.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4662 1.7711 -3.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9001 0.2080 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7945 0.5669 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 -3.6861 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2816 -3.7558 3.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5693 -4.9852 2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3198 4.0393 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 1.6911 3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 5.6102 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6383 3.2798 3.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 5.2318 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8940 3.0408 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6080 3.6785 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8671 0.8270 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7299 2.3442 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4941 -1.2017 2.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0973 -2.9234 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4563 -2.8790 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8090 -2.0726 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 45 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 63 1 0 0 0 0 6 27 2 0 0 0 0 7 30 1 0 0 0 0 7 38 1 0 0 0 0 8 38 2 0 0 0 0 9 44 1 0 0 0 0 9 47 1 0 0 0 0 10 46 1 0 0 0 0 10 83 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 19 27 1 0 0 0 0 20 25 2 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 25 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 29 1 0 0 0 0 23 31 2 0 0 0 0 24 28 2 0 0 0 0 24 60 1 0 0 0 0 25 30 1 0 0 0 0 26 32 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 28 33 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 36 1 0 0 0 0 34 74 1 0 0 0 0 35 37 2 0 0 0 0 35 75 1 0 0 0 0 36 39 2 0 0 0 0 36 76 1 0 0 0 0 37 39 1 0 0 0 0 37 77 1 0 0 0 0 38 40 1 0 0 0 0 39 78 1 0 0 0 0 40 41 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 42 81 1 0 0 0 0 43 45 2 0 0 0 0 43 82 1 0 0 0 0 44 46 2 0 0 0 0 45 46 1 0 0 0 0 47 84 1 0 0 0 0 47 85 1 0 0 0 0 47 86 1 0 0 0 0 M END > 6324614 > 1.2 > 1 57 96 75 70 2 66 85 111 46 63 88 71 95 20 82 19 8 62 10 5 83 91 106 33 41 12 40 89 27 24 22 47 86 101 26 65 87 30 108 107 16 92 59 72 29 73 43 7 44 61 60 94 52 50 93 98 99 77 58 13 11 102 97 37 6 39 81 110 32 36 38 31 74 84 109 21 3 42 17 14 105 78 35 69 100 23 55 15 80 49 64 54 103 4 76 104 18 25 79 68 34 67 48 53 51 45 90 28 56 9 > 57 1 -0.08 10 -0.53 11 0.28 12 0.14 13 0.28 14 0.42 16 0.14 18 0.84 19 0.34 2 -0.56 20 -0.29 22 0.14 23 -0.28 24 -0.29 25 -0.28 26 0.14 27 0.49 28 -0.12 29 0.14 3 -0.56 30 0.42 31 -0.3 32 -0.14 33 0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.66 39 -0.15 4 -0.56 40 0.2 41 -0.14 42 -0.15 43 -0.15 44 0.08 45 0.08 46 0.08 47 0.28 5 -0.68 54 0.15 6 -0.57 60 0.15 63 0.4 69 0.15 7 -0.43 70 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.57 81 0.15 82 0.15 83 0.45 9 -0.36 > 10.2 > 15 1 1 hydrophobe 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 acceptor 1 9 acceptor 10 2 3 4 11 12 13 14 15 17 18 rings 5 16 19 24 27 28 rings 6 32 34 35 36 37 39 rings 6 41 42 43 44 45 46 rings 7 11 12 16 19 20 22 25 rings > 47 > 8 > 0 > 0 > 0 > 0 > 1 > 9 > 0060818600000001 > 154.5231 > 76.292 > 10032420 55 18261103050784229385 10190206 1 18196394545738596276 11421498 54 17839164221767775957 11578080 2 18196656409383060028 12107698 1 17847067675105541969 12156800 1 17470185007820284813 12788726 201 18057035806030263924 15200665 1 17968947516341849955 15406563 42 17759512666210727953 15975801 100 17894899707420145156 20511986 3 13695865952353304949 20764821 26 18128542762984499777 21033648 29 18260821575275047729 21792965 302 18339646767363115260 22223350 30 17974591370484610291 3493558 16 17840022176493645763 35225 105 17767119079336398393 392239 28 18130517400754226331 46939830 39 18042991885178931204 57527306 92 17560523898314898473 6086070 43 18269820008490916943 66674814 147 18130515166627824600 > 926.35 12.58 5.3 3.31 0.6 3 0.56 -2.96 3.44 0.27 -2.59 1.94 1.27 2.7 > 2019.255 > 511.2 > 2 5 10 $$$$